Electronic structure and spectroscopy of HBR and HBR+

Vázquez, Gabriel J.

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https://hdl.handle.net/2142/91512 Copy

Description

Title

Electronic structure and spectroscopy of HBR and HBR+

Author(s)

Vázquez, Gabriel J.

Contributor(s)

• Lefebvre-Brion, H.
• Liebermann, H. P.

Issue Date

2016-06-23

Keyword(s)

Comparing theory and experiment

Abstract

We report preliminary ab initio electronic structure calculations of HBr and HBr$^+$. The computations were carried out employing the MRD-CI package, with a basis set of cc-pVQZ quality augmented with s--, p-- and d--type diffuse functions. In a first series of calculations, without inclusion of spin--orbit splitting, potential energy curves of about 20 doublet and quartet electronic states of HBr$^+$, and about 30 singlet and triplet (valence and Rydberg) states of HBr were computed. This exploratory step provides a perspective of the character, shape, leading configurations, energetics, and asymptotic behaviour of the electronic states. The calculations taking into account spin-orbit are currently being performed. Our study focuses mainly on the Rydberg states and their interactions with the repulsive valence states and with the bound valence ion-pair state. In particular, the current calculations seek to provide information that might be relevant to the interpretation of recent REMPI measurements\footnote{D. Zaouris, A. Kartakoullis, P. Glodic, P. C. Samartzis, H. R. Hr\'odmarsson, \'A. Kvaran, \textit{Phys. Chem. Chem. Phys.}, \textbf{17}, 10468 (2015).} which involve the interaction between the diabatic E$^1\Sigma^+$ Rydberg state and the diabatic V$^1\Sigma^+$ ion--pair state (which together constitute the adiabatic, double-well, B$^1\Sigma^+$ state). Several new states of both HBr and HBr$^+$ are reported.

Publisher

International Symposium on Molecular Spectroscopy

Type of Resource

text

Language

En

Permalink

http://hdl.handle.net/2142/91512

Copyright and License Information

Copyright 2016 by the authors

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